ID: ALA484261

Max Phase: Preclinical

Molecular Formula: C14H18N2O6S

Molecular Weight: 342.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@H](C)O)cc1

Standard InChI:  InChI=1S/C14H18N2O6S/c1-3-4-9-22-11-5-7-12(8-6-11)23(20,21)16-13(10(2)17)14(18)15-19/h5-8,10,13,16-17,19H,9H2,1-2H3,(H,15,18)/t10-,13+/m0/s1

Standard InChI Key:  VMOSDDURWLNMNG-GXFFZTMASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 342.37

Molecular Weight (Monoisotopic): 342.0886

AlogP: -0.38

#Rotatable Bonds: 7

Polar Surface Area: 124.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.68

CX Basic pKa:

CX LogP: 0.32

CX LogD: 0.29

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.30

Np Likeness Score: -0.68

References

1. Georgiadis D, Yiotakis A..  (2008)  Specific targeting of metzincin family members with small-molecule inhibitors: progress toward a multifarious challenge.,  16  (19): [PMID:18790648] [10.1016/j.bmc.2008.08.058]

Source

Source(1):

• Scientific Literature